Molecule

ID:124410

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₃Cl₃N₄O
Molecular Mass
357.70692
Exact Mass
356.09374442
Charge
0
InChI
InChI=1S/C13H20N4O.3ClH/c1-16(2)6-3-7-17-12-5-4-10(14)8-11(12)15-13(17)9-18;;;/h4-5,8,18H,3,6-7,9,14H2,1-2H3;3*1H
InChIKey
CLXZBWDISMSTHW-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c(n1CCCN(C)C)ccc(c2)N.Cl.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)CCCN(C)C)CO.Cl.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.994813
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-4.0227504
LogD (pH = 7.4)
-2.2232664
Log P
0.038675055
Molar Refractivity
73.593
Polarizability
28.898499
Polar Surface Area
67.31
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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